[2-fluoro-3-[4-(3-methoxypropanoyl)-3,3-dimethylpiperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate

C20H29FN4O4 — CID 147325830

IUPAC[2-fluoro-3-[4-(3-methoxypropanoyl)-3,3-dimethylpiperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(C(=O)CCOC)C(C)(C)C2)c1F
InChIInChI=1S/C20H29FN4O4/c1-20(2)13-24(8-9-25(20)17(26)7-10-28-3)15-6-4-5-14(19(15)21)12-29-18(27)11-16(22)23/h4-6H,7-13H2,1-3H3,(H3,22,23)
InChIKeyDARSMQLWXRYNQU-UHFFFAOYSA-N
MW408.47 g/mol
LogP1.66
Rot. Bonds8

About [2-fluoro-3-[4-(3-methoxypropanoyl)-3,3-dimethylpiperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate

[2-fluoro-3-[4-(3-methoxypropanoyl)-3,3-dimethylpiperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 147325830) has the molecular formula C20H29FN4O4 and a molecular weight of 408.47 g/mol. Its IUPAC name is [2-fluoro-3-[4-(3-methoxypropanoyl)-3,3-dimethylpiperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate.

Molecular Properties

Compound Name[2-fluoro-3-[4-(3-methoxypropanoyl)-3,3-dimethylpiperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
PubChem CID147325830
Molecular FormulaC20H29FN4O4
Molecular Weight408.47 g/mol
Exact Mass408.22
IUPAC Name[2-fluoro-3-[4-(3-methoxypropanoyl)-3,3-dimethylpiperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(C(=O)CCOC)C(C)(C)C2)c1F
InChIInChI=1S/C20H29FN4O4/c1-20(2)13-24(8-9-25(20)17(26)7-10-28-3)15-6-4-5-14(19(15)21)12-29-18(27)11-16(22)23/h4-6H,7-13H2,1-3H3,(H3,22,23)
InChIKeyDARSMQLWXRYNQU-UHFFFAOYSA-N
XLogP1.66
TPSA108.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane
CID 162018073
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[2-fluoro-3-[4-[2-[3-(2-methoxyethoxy)azetidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
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[3-(4-benzoylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 159200848
[2-fluoro-3-(4-propylsulfonylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate
CID 157069337
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CID 146708648
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CID 162035222
[2-fluoro-3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 159063409
[2-fluoro-3-[4-(4-hydroxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 147394998
[2-fluoro-3-[4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 159616821
[2-fluoro-3-[(3S)-3-methyl-4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 157280624
[2-fluoro-3-[3-[[6-(methoxymethyl)-3-pyridinyl]oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[4-(3-methoxypropanoyl)-3,3-dimethylpiperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The IUPAC name of [2-fluoro-3-[4-(3-methoxypropanoyl)-3,3-dimethylpiperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate (CID 147325830) is [2-fluoro-3-[4-(3-methoxypropanoyl)-3,3-dimethylpiperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate.
What is the SMILES notation for [2-fluoro-3-[4-(3-methoxypropanoyl)-3,3-dimethylpiperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The canonical SMILES for [2-fluoro-3-[4-(3-methoxypropanoyl)-3,3-dimethylpiperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(C(=O)CCOC)C(C)(C)C2)c1F.
What is the InChIKey of [2-fluoro-3-[4-(3-methoxypropanoyl)-3,3-dimethylpiperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The InChIKey is DARSMQLWXRYNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O4/c1-20(2)13-24(8-9-25(20)17(26)7-10-28-3)15-6-4-5-14(19(15)21)12-29-18(27)11-16(22)23/h4-6H,7-13H2,1-3H3,(H3,22,23).
What are the key properties of [2-fluoro-3-[4-(3-methoxypropanoyl)-3,3-dimethylpiperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
[2-fluoro-3-[4-(3-methoxypropanoyl)-3,3-dimethylpiperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 408.47 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[4-(3-methoxypropanoyl)-3,3-dimethylpiperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 147325830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).